[4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid

C22H26N6O3 — CID 68664236

IUPAC[4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid
SMILESCCc1ccccc1NC(=O)C1(CNC(=O)O)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C22H26N6O3/c1-2-15-5-3-4-6-17(15)27-20(29)22(13-24-21(30)31)8-11-28(12-9-22)19-16-7-10-23-18(16)25-14-26-19/h3-7,10,14,24H,2,8-9,11-13H2,1H3,(H,27,29)(H,30,31)(H,23,25,26)
InChIKeyWVCHUWBXQOKVRD-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.01
Rot. Bonds6

About [4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid

[4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid (PubChem CID 68664236) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is [4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid
PubChem CID68664236
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name[4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid
SMILESCCc1ccccc1NC(=O)C1(CNC(=O)O)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C22H26N6O3/c1-2-15-5-3-4-6-17(15)27-20(29)22(13-24-21(30)31)8-11-28(12-9-22)19-16-7-10-23-18(16)25-14-26-19/h3-7,10,14,24H,2,8-9,11-13H2,1H3,(H,27,29)(H,30,31)(H,23,25,26)
InChIKeyWVCHUWBXQOKVRD-UHFFFAOYSA-N
XLogP3.01
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid?
The IUPAC name of [4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid (CID 68664236) is [4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid is CCc1ccccc1NC(=O)C1(CNC(=O)O)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of [4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid?
The InChIKey is WVCHUWBXQOKVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-2-15-5-3-4-6-17(15)27-20(29)22(13-24-21(30)31)8-11-28(12-9-22)19-16-7-10-23-18(16)25-14-26-19/h3-7,10,14,24H,2,8-9,11-13H2,1H3,(H,27,29)(H,30,31)(H,23,25,26).
What are the key properties of [4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid?
[4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid has a molecular weight of 422.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethylphenyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 68664236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).